2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

C30H29N5O4 — CID 22336181

IUPAC2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccc[nH]3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H29N5O4/c1-17(2)16-34-28(36)20-8-12-23(25(15-20)30(38)39)22-11-7-19(26-4-3-13-33-26)14-24(22)29(37)35-21-9-5-18(6-10-21)27(31)32/h3-15,17,33H,16H2,1-2H3,(H3,31,32)(H,34,36)(H,35,37)(H,38,39)
InChIKeyXTUJNPODMRCIHC-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.97
Rot. Bonds9

About 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 22336181) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID22336181
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccc[nH]3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1
InChIInChI=1S/C30H29N5O4/c1-17(2)16-34-28(36)20-8-12-23(25(15-20)30(38)39)22-11-7-19(26-4-3-13-33-26)14-24(22)29(37)35-21-9-5-18(6-10-21)27(31)32/h3-15,17,33H,16H2,1-2H3,(H3,31,32)(H,34,36)(H,35,37)(H,38,39)
InChIKeyXTUJNPODMRCIHC-UHFFFAOYSA-N
XLogP4.97
TPSA161.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 22336181) is 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(-c3ccc[nH]3)ccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is XTUJNPODMRCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-17(2)16-34-28(36)20-8-12-23(25(15-20)30(38)39)22-11-7-19(26-4-3-13-33-26)14-24(22)29(37)35-21-9-5-18(6-10-21)27(31)32/h3-15,17,33H,16H2,1-2H3,(H3,31,32)(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 523.59 g/mol, XLogP of 4.97, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(1H-pyrrol-2-yl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 22336181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).